Structure Database (LMSD)

OH OH OH OH O HO O
Common Name
Alphitonin
Systematic Name
Synonyms
LM ID
LMPK12130073
Formula
C15H12O7
Exact Mass
Calculate m/z
304.058305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

String Representations

InChiKey (Click to copy)
VCLACNNZBMRRES-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H12O7/c16-8-4-11(19)13-12(5-8)22-15(21,14(13)20)6-7-1-2-9(17)10(18)3-7/h1-5,16-19,21H,6H2
SMILES (Click to copy)
C12C(=O)C(CC3C=CC(O)=C(O)C=3)(O)OC=1C=C(O)C=C2O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

HMDB ID
HMDB0133543
CHEBI ID
69013
METABOLOMICS ID
FL1BACNS0001
PubChem CID
12305769
Cayman ID
29716

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 252.23
Topological Polar Surface Area 129.52
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 1.30
Molar Refractivity 73.67

Admin

Created at
-
Updated at
-